2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol

C31H38FN7O4 — CID 170434600

IUPAC2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol
SMILESCCOc1nn(CCO)c2c1C=Cc1nn(C3CCCCO3)c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C31H38FN7O4/c1-3-41-30-21-9-10-26-23-15-22(25(32)16-27(23)39(34-26)29-8-4-5-14-42-29)24-17-33-36(2)31(24)43-20-7-6-11-37(18-20)19-28(21)38(35-30)12-13-40/h9-10,15-17,20,29,40H,3-8,11-14,18-19H2,1-2H3/t20-,29?/m1/s1
InChIKeyOGGSKUDMHHBFGF-CUXXENAFSA-N
MW591.69 g/mol
LogP4.39
Rot. Bonds5

About 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol

2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol (PubChem CID 170434600) has the molecular formula C31H38FN7O4 and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol.

Molecular Properties

Compound Name2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol
PubChem CID170434600
Molecular FormulaC31H38FN7O4
Molecular Weight591.69 g/mol
Exact Mass591.30
IUPAC Name2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol
SMILESCCOc1nn(CCO)c2c1C=Cc1nn(C3CCCCO3)c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C31H38FN7O4/c1-3-41-30-21-9-10-26-23-15-22(25(32)16-27(23)39(34-26)29-8-4-5-14-42-29)24-17-33-36(2)31(24)43-20-7-6-11-37(18-20)19-28(21)38(35-30)12-13-40/h9-10,15-17,20,29,40H,3-8,11-14,18-19H2,1-2H3/t20-,29?/m1/s1
InChIKeyOGGSKUDMHHBFGF-CUXXENAFSA-N
XLogP4.39
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol?
The IUPAC name of 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol (CID 170434600) is 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol.
What is the SMILES notation for 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol?
The canonical SMILES for 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol is CCOc1nn(CCO)c2c1C=Cc1nn(C3CCCCO3)c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1.
What is the InChIKey of 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol?
The InChIKey is OGGSKUDMHHBFGF-CUXXENAFSA-N. The full InChI is InChI=1S/C31H38FN7O4/c1-3-41-30-21-9-10-26-23-15-22(25(32)16-27(23)39(34-26)29-8-4-5-14-42-29)24-17-33-36(2)31(24)43-20-7-6-11-37(18-20)19-28(21)38(35-30)12-13-40/h9-10,15-17,20,29,40H,3-8,11-14,18-19H2,1-2H3/t20-,29?/m1/s1.
What are the key properties of 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol?
2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol has a molecular weight of 591.69 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol is sourced from PubChem (CID 170434600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).